Linear Multiselenium Interactions in Dicationic Oligomers of 1,5-(Diselena)canes: Behavior of Semc σ(mcc-nee) (6≤mc≤16) Elucidated with QTAIM Dual Functional Analysis,ChemistryOpen

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Linear Multiselenium Interactions in Dicationic Oligomers of 1,5-(Diselena)canes: Behavior of Semc σ(mcc-nee) (6≤mc≤16) Elucidated with QTAIM Dual Functional Analysis
ChemistryOpen ( IF 2.5 ) Pub Date : 2021-07-01 , DOI: 10.1002/open.202100118
Satoko Hayashi ₁ , Taro Nishide ₁ , Kengo Nagata ₁ , Waro Nakanishi ₁

Affiliation

Invited for this month's cover picture is the group of Dr. Satoko Hayashi at Faculty of Systems Engineering and Chemistry at Wakayama University. The cover picture shows the linear Se₁₆ σ(16c–30e) interactions, illustrated by the molecular graph type on the optimized structure of the dicationic octamer of 1,5-(diselena)cane. HOMO-1 of ψ₄₆₂ is drawn on the structure, which is located predominantly on the Se atoms. The optimized structure is stable, due to the nice engagement between the (CH₂)₃ moieties. The contour maps of ρ(r) are also drawn on the molecular C_s planes of the dicationic dimer and trimer to demonstrate clearly the existence of the interactions between Se atoms. Read the full text of their Full Paper at 10.1002/open.202100017.

中文翻译：

1,5-(Diselena)canes 双阳离子低聚物中的线性多硒相互作用：通过 QTAIM 双功能分析阐明 Semc σ(mcc-nee) (6≤mc≤16) 的行为

受邀担任本月封面图片的是和歌山大学系统工程与化学学院的 Satoko Hayashi 博士团队。封面图片显示了线性 Se ₁₆ σ (16c–30e) 相互作用，通过 1,5-(diselena)cane 二价八聚体优化结构的分子图类型进行说明。 ψ ₄₆₂的 HOMO-1 绘制在结构上，该结构主要位于 Se 原子上。由于(CH ₂ ) ₃部分之间良好的结合，优化的结构是稳定的。 ρ ( r )的等高线图也绘制在双离子二聚体和三聚体的分子C _s平面上，以清楚地证明 Se 原子之间相互作用的存在。请阅读其全文：10.1002/open.202100017。

更新日期：2021-07-02

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